1-benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-[[methyl(propyl)amino]methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone

C35H45NO3S — CID 4141925

IUPAC1-benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-[[methyl(propyl)amino]methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
SMILESCCCN(C)CC1(O)CCC2c3ccc(cc3C(=O)c3cc4ccccc4s3)CC(O)CCC(C)=CCCC21C
InChIInChI=1S/C35H45NO3S/c1-5-19-36(4)23-35(39)18-16-30-28-15-13-25(20-27(37)14-12-24(2)9-8-17-34(30,35)3)21-29(28)33(38)32-22-26-10-6-7-11-31(26)40-32/h6-7,9-11,13,15,21-22,27,30,37,39H,5,8,12,14,16-20,23H2,1-4H3
InChIKeyJLKPHGPOWGYJNW-UHFFFAOYSA-N
MW559.82 g/mol
LogP7.51
Rot. Bonds6

About 1-benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-[[methyl(propyl)amino]methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone

1-benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-[[methyl(propyl)amino]methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone (PubChem CID 4141925) has the molecular formula C35H45NO3S and a molecular weight of 559.82 g/mol. Its IUPAC name is 1-benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-[[methyl(propyl)amino]methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone.

Molecular Properties

Compound Name1-benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-[[methyl(propyl)amino]methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
PubChem CID4141925
Molecular FormulaC35H45NO3S
Molecular Weight559.82 g/mol
Exact Mass559.31
IUPAC Name1-benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-[[methyl(propyl)amino]methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
SMILESCCCN(C)CC1(O)CCC2c3ccc(cc3C(=O)c3cc4ccccc4s3)CC(O)CCC(C)=CCCC21C
InChIInChI=1S/C35H45NO3S/c1-5-19-36(4)23-35(39)18-16-30-28-15-13-25(20-27(37)14-12-24(2)9-8-17-34(30,35)3)21-29(28)33(38)32-22-26-10-6-7-11-31(26)40-32/h6-7,9-11,13,15,21-22,27,30,37,39H,5,8,12,14,16-20,23H2,1-4H3
InChIKeyJLKPHGPOWGYJNW-UHFFFAOYSA-N
XLogP7.51
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.82
LogP ≤ 57.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-[[methyl(propyl)amino]methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-[[methyl(propyl)amino]methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone?
The IUPAC name of 1-benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-[[methyl(propyl)amino]methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone (CID 4141925) is 1-benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-[[methyl(propyl)amino]methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone.
What is the SMILES notation for 1-benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-[[methyl(propyl)amino]methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone?
The canonical SMILES for 1-benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-[[methyl(propyl)amino]methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone is CCCN(C)CC1(O)CCC2c3ccc(cc3C(=O)c3cc4ccccc4s3)CC(O)CCC(C)=CCCC21C.
What is the InChIKey of 1-benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-[[methyl(propyl)amino]methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone?
The InChIKey is JLKPHGPOWGYJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45NO3S/c1-5-19-36(4)23-35(39)18-16-30-28-15-13-25(20-27(37)14-12-24(2)9-8-17-34(30,35)3)21-29(28)33(38)32-22-26-10-6-7-11-31(26)40-32/h6-7,9-11,13,15,21-22,27,30,37,39H,5,8,12,14,16-20,23H2,1-4H3.
What are the key properties of 1-benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-[[methyl(propyl)amino]methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone?
1-benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-[[methyl(propyl)amino]methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone has a molecular weight of 559.82 g/mol, XLogP of 7.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-2-yl-[5,13-dihydroxy-6,10-dimethyl-5-[[methyl(propyl)amino]methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone is sourced from PubChem (CID 4141925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).